2-[[6-[2,3-Bis(3,7,11,15-tetramethylhexadecoxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | d8ced52e-3777-4037-af62-2c2e85343d2e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 2-[[6-[2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C55H108O13/c1-37(2)17-11-19-39(5)21-13-23-41(7)25-15-27-43(9)29-31-63-34-45(64-32-30-44(10)28-16-26-42(8)24-14-22-40(6)20-12-18-38(3)4)35-65-54-53(62)51(60)49(58)47(68-54)36-66-55-52(61)50(59)48(57)46(33-56)67-55/h37-62H,11-36H2,1-10H3 |
| InChI Key | TZHFRJPKCYUARY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C55H108O13 |
| Molecular Weight | 977.40 g/mol |
| Exact Mass | 976.77899350 g/mol |
| Topological Polar Surface Area (TPSA) | 197.00 Ų |
| XlogP | 13.50 |
| Atomic LogP (AlogP) | 8.96 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 40 |
| There are no found synonyms. |
![2D Structure of 2-[[6-[2,3-Bis(3,7,11,15-tetramethylhexadecoxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/4dde38e0-8193-11ee-9af7-7b02d3085cb9.jpg "2D Structure of 2-[[6-[2,3-Bis(3,7,11,15-tetramethylhexadecoxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8021 | 80.21% |
| Caco-2 | - | 0.8628 | 86.28% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7983 | 79.83% |
| OATP2B1 inhibitior | - | 0.8628 | 86.28% |
| OATP1B1 inhibitior | + | 0.8902 | 89.02% |
| OATP1B3 inhibitior | + | 0.8756 | 87.56% |
| MATE1 inhibitior | - | 0.9812 | 98.12% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.6407 | 64.07% |
| P-glycoprotein inhibitior | + | 0.7189 | 71.89% |
| P-glycoprotein substrate | - | 0.6974 | 69.74% |
| CYP3A4 substrate | + | 0.6362 | 63.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8427 | 84.27% |
| CYP3A4 inhibition | - | 0.8824 | 88.24% |
| CYP2C9 inhibition | - | 0.8615 | 86.15% |
| CYP2C19 inhibition | - | 0.8887 | 88.87% |
| CYP2D6 inhibition | - | 0.9384 | 93.84% |
| CYP1A2 inhibition | - | 0.9108 | 91.08% |
| CYP2C8 inhibition | - | 0.7713 | 77.13% |
| CYP inhibitory promiscuity | - | 0.9767 | 97.67% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7013 | 70.13% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.8951 | 89.51% |
| Skin irritation | - | 0.8354 | 83.54% |
| Skin corrosion | - | 0.9707 | 97.07% |
| Ames mutagenesis | - | 0.7174 | 71.74% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7355 | 73.55% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.7542 | 75.42% |
| skin sensitisation | - | 0.8931 | 89.31% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.7556 | 75.56% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6067 | 60.67% |
| Acute Oral Toxicity (c) | III | 0.6029 | 60.29% |
| Estrogen receptor binding | + | 0.7861 | 78.61% |
| Androgen receptor binding | - | 0.5646 | 56.46% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.5392 | 53.92% |
| Aromatase binding | + | 0.6236 | 62.36% |
| PPAR gamma | + | 0.6851 | 68.51% |
| Honey bee toxicity | - | 0.8693 | 86.93% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7923 | 79.23% |
| Fish aquatic toxicity | + | 0.7291 | 72.91% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.97% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.26% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.29% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.85% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.64% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.27% | 97.29% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 90.07% | 93.31% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.63% | 96.47% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.73% | 97.79% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.02% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.05% | 95.93% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.97% | 96.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 84.81% | 87.45% |
| CHEMBL2360 | P00492 | Hypoxanthine-guanine phosphoribosyltransferase | 84.41% | 87.38% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.37% | 96.21% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.61% | 93.18% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.61% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.60% | 93.56% |
| CHEMBL1993 | P26358 | DNA (cytosine-5)-methyltransferase 1 | 82.57% | 95.44% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.36% | 94.45% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.16% | 92.86% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.04% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 75093564 |
| LOTUS | LTS0069204 |
| wikiData | Q105268150 |